2-[4-(14-cycloheptyl-5,12-dioxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaen-10-yl)-2-methoxyphenoxy]acetic acid

C28H27N3O7 — CID 71701641

IUPAC2-[4-(14-cycloheptyl-5,12-dioxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaen-10-yl)-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(-c2c3oc4cc(=O)ccc4c3[nH]c3c2c(=O)[nH]n3C2CCCCCC2)ccc1OCC(=O)O
InChIInChI=1S/C28H27N3O7/c1-36-21-12-15(8-11-19(21)37-14-22(33)34)23-24-27(31(30-28(24)35)16-6-4-2-3-5-7-16)29-25-18-10-9-17(32)13-20(18)38-26(23)25/h8-13,16,29H,2-7,14H2,1H3,(H,30,35)(H,33,34)
InChIKeyZYMKBUIDSRVBDJ-UHFFFAOYSA-N
MW517.54 g/mol
LogP4.95
Rot. Bonds6

About 2-[4-(14-cycloheptyl-5,12-dioxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaen-10-yl)-2-methoxyphenoxy]acetic acid

2-[4-(14-cycloheptyl-5,12-dioxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaen-10-yl)-2-methoxyphenoxy]acetic acid (PubChem CID 71701641) has the molecular formula C28H27N3O7 and a molecular weight of 517.54 g/mol. Its IUPAC name is 2-[4-(14-cycloheptyl-5,12-dioxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaen-10-yl)-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(14-cycloheptyl-5,12-dioxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaen-10-yl)-2-methoxyphenoxy]acetic acid
PubChem CID71701641
Molecular FormulaC28H27N3O7
Molecular Weight517.54 g/mol
Exact Mass517.18
IUPAC Name2-[4-(14-cycloheptyl-5,12-dioxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaen-10-yl)-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(-c2c3oc4cc(=O)ccc4c3[nH]c3c2c(=O)[nH]n3C2CCCCCC2)ccc1OCC(=O)O
InChIInChI=1S/C28H27N3O7/c1-36-21-12-15(8-11-19(21)37-14-22(33)34)23-24-27(31(30-28(24)35)16-6-4-2-3-5-7-16)29-25-18-10-9-17(32)13-20(18)38-26(23)25/h8-13,16,29H,2-7,14H2,1H3,(H,30,35)(H,33,34)
InChIKeyZYMKBUIDSRVBDJ-UHFFFAOYSA-N
XLogP4.95
TPSA139.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.54
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-(14-cycloheptyl-5,12-dioxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaen-10-yl)-2-methoxyphenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(14-cycloheptyl-5,12-dioxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaen-10-yl)-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-(14-cycloheptyl-5,12-dioxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaen-10-yl)-2-methoxyphenoxy]acetic acid (CID 71701641) is 2-[4-(14-cycloheptyl-5,12-dioxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaen-10-yl)-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-(14-cycloheptyl-5,12-dioxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaen-10-yl)-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-(14-cycloheptyl-5,12-dioxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaen-10-yl)-2-methoxyphenoxy]acetic acid is COc1cc(-c2c3oc4cc(=O)ccc4c3[nH]c3c2c(=O)[nH]n3C2CCCCCC2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-(14-cycloheptyl-5,12-dioxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaen-10-yl)-2-methoxyphenoxy]acetic acid?
The InChIKey is ZYMKBUIDSRVBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O7/c1-36-21-12-15(8-11-19(21)37-14-22(33)34)23-24-27(31(30-28(24)35)16-6-4-2-3-5-7-16)29-25-18-10-9-17(32)13-20(18)38-26(23)25/h8-13,16,29H,2-7,14H2,1H3,(H,30,35)(H,33,34).
What are the key properties of 2-[4-(14-cycloheptyl-5,12-dioxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaen-10-yl)-2-methoxyphenoxy]acetic acid?
2-[4-(14-cycloheptyl-5,12-dioxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaen-10-yl)-2-methoxyphenoxy]acetic acid has a molecular weight of 517.54 g/mol, XLogP of 4.95, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(14-cycloheptyl-5,12-dioxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaen-10-yl)-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 71701641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).